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PUBCHEM-ZINC00963655

 MMsINC code: MMs02745518
Type: Neutral
Formula: C16H19FN2O4S2
SMILES:   s1cc(nc1CN(S(=O)(=O)c1ccc(F)cc1)C(C)C)C(OCC)=O
InChI:   InChI=1/C16H19FN2O4S2/c1-4-23-16(20)14-10-24-15(18-14)9-19(11(2)3)25(21,22)13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.468 g/mol  logS: -3.57905  SlogP: 3.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638974  Sterimol/B1: 2.72881  Sterimol/B2: 3.15395  Sterimol/B3: 5.1034
  Sterimol/B4: 6.79085  Sterimol/L: 17.8292 
 
 Surface and Volume Properties
  Accessible surface: 598.804  Positive charged surface: 327.351  Negative charged surface: 271.453  Volume: 332.375
  Hydrophobic surface: 453.381  Hydrophilic surface: 145.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.